Struct BrukerFormulaConverter 

pub struct BrukerFormulaConverter {
    pub mz: MzCalibrator,
    pub im: MobilityCalibrator,
    pub mz_model_type: i64,
    /* private fields */
}

SDK-free converter using the exact Bruker calibration formulas.

Reads the MzCalibration, TimsCalibration and Frames tables from analysis.tdf and evaluates the published calibration curves directly (see crate::data::calibration). Verified against the Bruker SDK:

• scan <-> 1/K0 : machine-precision exact (ModelType 2).
• TOF <-> m/z : bit-exact for MzCalibration ModelType 1; ModelType 2 uses the same C0/C1/C2 quadratic-in-sqrt(m) curve and reproduces the SDK to ~1 ppm (the proprietary ModelType-2 C8..C14 fine correction is not modelled).

The calibration is resolved per frame: every frame’s Frames.T1/T2 and its MzCalibration/TimsCalibration foreign keys are read, so a run that carries more than one calibration row is handled, and the temperature compensation is evaluated for the frame the caller asks about. That matters because dC1 is ~20 ppm/degC: pinning one frame’s temperature for a whole run costs ~20 ppm of mass accuracy per degC the digitizer drifts. Self::temperature_spread reports how far the temperatures actually moved, so callers can tell a quiet run from a drifting one.

Frame ids that are not in the file, and frames whose calibration rows use an unsupported ModelType, fall back to the calibrators built from fallback_frame_id.

Fields

mz: MzCalibrator

Calibrator built from fallback_frame_id; also used for unknown frames.

im: MobilityCalibrator

Mobility calibrator for fallback_frame_id; also used for unknown frames.

mz_model_type: i64

MzCalibration.ModelType of the fallback frame’s row.

Implementations

impl BrukerFormulaConverter

pub fn from_d_folder( data_path: &str, fallback_frame_id: u32, ) -> Result<Self, Box<dyn Error>>

Build the converter from a .d folder.

fallback_frame_id (conventionally 1) selects the calibration used for frames that are missing from the Frames table or whose calibration rows this converter cannot evaluate; every frame that is in the file uses its own rows and temperatures.

pub fn temperature_spread(&self) -> (f64, f64)

Spread (max - min, in degC) of Frames.T1 and Frames.T2 across the run.

A near-zero spread means per-frame and fixed-frame calibration agree; a large one means the digitizer temperature moved and per-frame compensation is doing real work (~20 ppm of m/z per degC).

Trait Implementations

impl IndexConverter for BrukerFormulaConverter

fn tof_to_mz(&self, frame_id: u32, tof_values: &Vec<u32>) -> Vec<f64>

fn mz_to_tof(&self, frame_id: u32, mz_values: &Vec<f64>) -> Vec<u32>

fn scan_to_inverse_mobility( &self, frame_id: u32, scan_values: &Vec<u32>, ) -> Vec<f64>

fn inverse_mobility_to_scan( &self, frame_id: u32, inverse_mobility_values: &Vec<f64>, ) -> Vec<u32>